ethyl 2，2-difluoro-2-(5-methylpyridin-2-yl)acetate - ≥93% , CAS No.503627-67-6

CAS: 503627-67-6 Cat. No.: E768982 Molecular Weight: 215.2

GRADE & PURITY ≥93%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥93%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥93%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C1=NC=C(C=C1)C)(F)F
• InChIKey: GLDYXVMCPYSRND-UHFFFAOYSA-N
• INCHI: 1S/C10H11F2NO2/c1-3-15-9(14)10(11,12)8-5-4-7(2)6-13-8/h4-6H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C1=NC=C(C=C1)C)(F)F
• Molecular Weight: 215.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Heteroaromatic compounds Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 215.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 215.076 Da
• Monoisotopic Mass: 215.076 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1